2-[1-(2-ethoxyethyl)pyrrol-2-yl]-4,5-bis(4-methoxyphenyl)-1,3-thiazole

C25H26N2O3S — CID 3063493

IUPAC2-[1-(2-ethoxyethyl)pyrrol-2-yl]-4,5-bis(4-methoxyphenyl)-1,3-thiazole
SMILESCCOCCn1cccc1-c1nc(-c2ccc(OC)cc2)c(-c2ccc(OC)cc2)s1
InChIInChI=1S/C25H26N2O3S/c1-4-30-17-16-27-15-5-6-22(27)25-26-23(18-7-11-20(28-2)12-8-18)24(31-25)19-9-13-21(29-3)14-10-19/h5-15H,4,16-17H2,1-3H3
InChIKeyJJOKTJKXQWIOAZ-UHFFFAOYSA-N
MW434.56 g/mol
LogP6.00
Rot. Bonds9

About 2-[1-(2-ethoxyethyl)pyrrol-2-yl]-4,5-bis(4-methoxyphenyl)-1,3-thiazole

2-[1-(2-ethoxyethyl)pyrrol-2-yl]-4,5-bis(4-methoxyphenyl)-1,3-thiazole (PubChem CID 3063493) has the molecular formula C25H26N2O3S and a molecular weight of 434.56 g/mol. Its IUPAC name is 2-[1-(2-ethoxyethyl)pyrrol-2-yl]-4,5-bis(4-methoxyphenyl)-1,3-thiazole.

Molecular Properties

Compound Name2-[1-(2-ethoxyethyl)pyrrol-2-yl]-4,5-bis(4-methoxyphenyl)-1,3-thiazole
PubChem CID3063493
Molecular FormulaC25H26N2O3S
Molecular Weight434.56 g/mol
Exact Mass434.17
IUPAC Name2-[1-(2-ethoxyethyl)pyrrol-2-yl]-4,5-bis(4-methoxyphenyl)-1,3-thiazole
SMILESCCOCCn1cccc1-c1nc(-c2ccc(OC)cc2)c(-c2ccc(OC)cc2)s1
InChIInChI=1S/C25H26N2O3S/c1-4-30-17-16-27-15-5-6-22(27)25-26-23(18-7-11-20(28-2)12-8-18)24(31-25)19-9-13-21(29-3)14-10-19/h5-15H,4,16-17H2,1-3H3
InChIKeyJJOKTJKXQWIOAZ-UHFFFAOYSA-N
XLogP6.00
TPSA45.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.56
LogP ≤ 56.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

Pamicogrel
CID 65870
4-[4-(3-Methoxyphenyl)-1,3-thiazol-2-yl]-2-propylpyridine
CID 7680155
4-[4-(2-Methoxyphenyl)-1,3-thiazol-2-yl]-2-propylpyridine
CID 8057056
(R)-2-(2-(4-(2-ethylthiazol-4-yl)phenoxy)ethylamino)-1-(pyridin-3-yl)ethanol
CID 9947512
2-Aminomethyl-4,5-bis(4-methoxyphenyl)thiazole
CID 9973662
1-[4,5-bis(4-methoxyphenyl)-1,3-thiazol-2-yl]-N,N-dimethylmethanamine
CID 9998279
(R)-2-(2-(4-(2-methylthiazol-4-yl)phenoxy)ethylamino)-1-(pyridin-3-yl)ethanol
CID 10132882
(R)-2-(2-(4-(2-cyclopentylthiazol-4-yl)phenoxy)ethylamino)-1-(pyridin-3-yl)ethanol
CID 10136220
(R)-2-(2-(4-(2-phenylthiazol-4-yl)phenoxy)ethylamino)-1-(pyridin-3-yl)ethanol
CID 10273469
3-(4-Methoxyphenyl)-5-[(2-methyl-4-thiazolyl)ethynyl]pyridine
CID 11673933
4,5-Bis(4-methoxyphenyl)-2-(1-methyl-1,2,5,6-tetrahydro-4-pyridyl)thiazole
CID 11741253
4H-(1)Benzothieno(3,2-f)pyrrolo(1,2-a)(1,4)diazepine, 5,6,7,8,9,10-hexahydro-4-(4-methoxyphenyl)-
CID 354282

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-ethoxyethyl)pyrrol-2-yl]-4,5-bis(4-methoxyphenyl)-1,3-thiazole?
The IUPAC name of 2-[1-(2-ethoxyethyl)pyrrol-2-yl]-4,5-bis(4-methoxyphenyl)-1,3-thiazole (CID 3063493) is 2-[1-(2-ethoxyethyl)pyrrol-2-yl]-4,5-bis(4-methoxyphenyl)-1,3-thiazole.
What is the SMILES notation for 2-[1-(2-ethoxyethyl)pyrrol-2-yl]-4,5-bis(4-methoxyphenyl)-1,3-thiazole?
The canonical SMILES for 2-[1-(2-ethoxyethyl)pyrrol-2-yl]-4,5-bis(4-methoxyphenyl)-1,3-thiazole is CCOCCn1cccc1-c1nc(-c2ccc(OC)cc2)c(-c2ccc(OC)cc2)s1.
What is the InChIKey of 2-[1-(2-ethoxyethyl)pyrrol-2-yl]-4,5-bis(4-methoxyphenyl)-1,3-thiazole?
The InChIKey is JJOKTJKXQWIOAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O3S/c1-4-30-17-16-27-15-5-6-22(27)25-26-23(18-7-11-20(28-2)12-8-18)24(31-25)19-9-13-21(29-3)14-10-19/h5-15H,4,16-17H2,1-3H3.
What are the key properties of 2-[1-(2-ethoxyethyl)pyrrol-2-yl]-4,5-bis(4-methoxyphenyl)-1,3-thiazole?
2-[1-(2-ethoxyethyl)pyrrol-2-yl]-4,5-bis(4-methoxyphenyl)-1,3-thiazole has a molecular weight of 434.56 g/mol, XLogP of 6.00, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-ethoxyethyl)pyrrol-2-yl]-4,5-bis(4-methoxyphenyl)-1,3-thiazole is sourced from PubChem (CID 3063493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).